propan-2-yl 2-[[4-cyclohexyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate

C22H31N3O5S — CID 42985714

IUPACpropan-2-yl 2-[[4-cyclohexyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCOc1cc(-c2nnc(SCC(=O)OC(C)C)n2C2CCCCC2)cc(OC)c1OC
InChIInChI=1S/C22H31N3O5S/c1-14(2)30-19(26)13-31-22-24-23-21(25(22)16-9-7-6-8-10-16)15-11-17(27-3)20(29-5)18(12-15)28-4/h11-12,14,16H,6-10,13H2,1-5H3
InChIKeyDPMBCROQMCMPTH-UHFFFAOYSA-N
MW449.57 g/mol
LogP4.52
Rot. Bonds9

About propan-2-yl 2-[[4-cyclohexyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate

propan-2-yl 2-[[4-cyclohexyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate (PubChem CID 42985714) has the molecular formula C22H31N3O5S and a molecular weight of 449.57 g/mol. Its IUPAC name is propan-2-yl 2-[[4-cyclohexyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[[4-cyclohexyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
PubChem CID42985714
Molecular FormulaC22H31N3O5S
Molecular Weight449.57 g/mol
Exact Mass449.20
IUPAC Namepropan-2-yl 2-[[4-cyclohexyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCOc1cc(-c2nnc(SCC(=O)OC(C)C)n2C2CCCCC2)cc(OC)c1OC
InChIInChI=1S/C22H31N3O5S/c1-14(2)30-19(26)13-31-22-24-23-21(25(22)16-9-7-6-8-10-16)15-11-17(27-3)20(29-5)18(12-15)28-4/h11-12,14,16H,6-10,13H2,1-5H3
InChIKeyDPMBCROQMCMPTH-UHFFFAOYSA-N
XLogP4.52
TPSA84.70 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.57
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze propan-2-yl 2-[[4-cyclohexyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate with MolForge

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Related Compounds

2-[[4-cyclohexyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 4821185
2-[[4-cyclohexyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylbutan-2-yl)acetamide
CID 4821937
2-[[4-cyclohexyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)acetamide
CID 4821021
(2R)-N-(4-acetamidophenyl)-2-[[4-cyclohexyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 98419794
1-[[4-cyclohexyl-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3,3-dimethylbutan-2-one
CID 7895812
N-cyclohexyl-2-[[4-cyclohexyl-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4799208
4-cyclohexyl-3-[2-(4-fluorophenoxy)ethylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole
CID 4965471
2-[[4-cyclohexyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3,4,5-trimethoxyphenyl)methylideneamino]acetamide
CID 3347750
2-[[4-cyclohexyl-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,6-dimethylpiperidin-1-yl)ethanone
CID 42963844
2-[[4-cyclohexyl-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 3984663
(1S)-2-[[4-cyclohexyl-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanol
CID 41361629
2-[[4-cyclohexyl-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4-dihydroxyphenyl)ethanone
CID 42967315

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[[4-cyclohexyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
The IUPAC name of propan-2-yl 2-[[4-cyclohexyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate (CID 42985714) is propan-2-yl 2-[[4-cyclohexyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate.
What is the SMILES notation for propan-2-yl 2-[[4-cyclohexyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
The canonical SMILES for propan-2-yl 2-[[4-cyclohexyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate is COc1cc(-c2nnc(SCC(=O)OC(C)C)n2C2CCCCC2)cc(OC)c1OC.
What is the InChIKey of propan-2-yl 2-[[4-cyclohexyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
The InChIKey is DPMBCROQMCMPTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O5S/c1-14(2)30-19(26)13-31-22-24-23-21(25(22)16-9-7-6-8-10-16)15-11-17(27-3)20(29-5)18(12-15)28-4/h11-12,14,16H,6-10,13H2,1-5H3.
What are the key properties of propan-2-yl 2-[[4-cyclohexyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
propan-2-yl 2-[[4-cyclohexyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate has a molecular weight of 449.57 g/mol, XLogP of 4.52, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[[4-cyclohexyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate is sourced from PubChem (CID 42985714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).